2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole

C9H13BrN2O — CID 62855262

IUPAC2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(C2CCC2)o1
InChIInChI=1S/C9H13BrN2O/c1-2-7(10)9-12-11-8(13-9)6-4-3-5-6/h6-7H,2-5H2,1H3
InChIKeySSMRZIQNKDJBEN-UHFFFAOYSA-N
MW245.12 g/mol
LogP3.18
Rot. Bonds3

About 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole

2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole (PubChem CID 62855262) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole
PubChem CID62855262
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(C2CCC2)o1
InChIInChI=1S/C9H13BrN2O/c1-2-7(10)9-12-11-8(13-9)6-4-3-5-6/h6-7H,2-5H2,1H3
InChIKeySSMRZIQNKDJBEN-UHFFFAOYSA-N
XLogP3.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole (CID 62855262) is 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole is CCC(Br)c1nnc(C2CCC2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole?
The InChIKey is SSMRZIQNKDJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-2-7(10)9-12-11-8(13-9)6-4-3-5-6/h6-7H,2-5H2,1H3.
What are the key properties of 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole has a molecular weight of 245.12 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-cyclobutyl-1,3,4-oxadiazole is sourced from PubChem (CID 62855262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).